2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate

C18H19N3O3 — CID 20700804

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyRIIWNRXGDCCTDX-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate (PubChem CID 20700804) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
PubChem CID20700804
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyRIIWNRXGDCCTDX-UHFFFAOYSA-N
XLogP2.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
CID 162770499
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
CID 163479471
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
CID 19996273

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate (CID 20700804) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate?
The InChIKey is RIIWNRXGDCCTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate has a molecular weight of 325.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 20700804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).